2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C13H16ClNO2 — CID 166430894

IUPAC2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOCc1ccc2c(c1)CCN(C(=O)CCl)C2
InChIInChI=1S/C13H16ClNO2/c1-17-9-10-2-3-12-8-15(13(16)7-14)5-4-11(12)6-10/h2-3,6H,4-5,7-9H2,1H3
InChIKeyKRXOSENVGNHJFW-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.96
Rot. Bonds3

About 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 166430894) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID166430894
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOCc1ccc2c(c1)CCN(C(=O)CCl)C2
InChIInChI=1S/C13H16ClNO2/c1-17-9-10-2-3-12-8-15(13(16)7-14)5-4-11(12)6-10/h2-3,6H,4-5,7-9H2,1H3
InChIKeyKRXOSENVGNHJFW-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167854687
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(methoxymethyl)phenyl]methanone
CID 38209435
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35689824
methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721533
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 166430894) is 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COCc1ccc2c(c1)CCN(C(=O)CCl)C2.
What is the InChIKey of 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is KRXOSENVGNHJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-9-10-2-3-12-8-15(13(16)7-14)5-4-11(12)6-10/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 253.73 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 166430894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).